pyrrolidine-3,4-diimine

C4H7N3 — CID 70330662

IUPACpyrrolidine-3,4-diimine
SMILES[H]/N=C1\CNC\C1=N/[H]
InChIInChI=1S/C4H7N3/c5-3-1-7-2-4(3)6/h5-7H,1-2H2/b5-3+,6-4+
InChIKeyYNESBSLICFTYSS-GGWOSOGESA-N
MW97.12 g/mol
LogP-0.37
Rot. Bonds

About pyrrolidine-3,4-diimine

pyrrolidine-3,4-diimine (PubChem CID 70330662) has the molecular formula C4H7N3 and a molecular weight of 97.12 g/mol. Its IUPAC name is pyrrolidine-3,4-diimine.

Molecular Properties

Compound Namepyrrolidine-3,4-diimine
PubChem CID70330662
Molecular FormulaC4H7N3
Molecular Weight97.12 g/mol
Exact Mass97.06
IUPAC Namepyrrolidine-3,4-diimine
SMILES[H]/N=C1\CNC\C1=N/[H]
InChIInChI=1S/C4H7N3/c5-3-1-7-2-4(3)6/h5-7H,1-2H2/b5-3+,6-4+
InChIKeyYNESBSLICFTYSS-GGWOSOGESA-N
XLogP-0.37
TPSA59.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.12
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrrolidine-3,4-diimine?
The IUPAC name of pyrrolidine-3,4-diimine (CID 70330662) is pyrrolidine-3,4-diimine.
What is the SMILES notation for pyrrolidine-3,4-diimine?
The canonical SMILES for pyrrolidine-3,4-diimine is [H]/N=C1\CNC\C1=N/[H].
What is the InChIKey of pyrrolidine-3,4-diimine?
The InChIKey is YNESBSLICFTYSS-GGWOSOGESA-N. The full InChI is InChI=1S/C4H7N3/c5-3-1-7-2-4(3)6/h5-7H,1-2H2/b5-3+,6-4+.
What are the key properties of pyrrolidine-3,4-diimine?
pyrrolidine-3,4-diimine has a molecular weight of 97.12 g/mol, XLogP of -0.37, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-3,4-diimine is sourced from PubChem (CID 70330662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).